(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C34H45N3O6 — CID 67344814

IUPAC(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCOc1ccc(C)c2c1OC[C@H](N(C)CCNC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C34H45N3O6/c1-21-12-15-27(41-6)31-28(21)30-29(22-10-8-7-9-11-22)25-14-13-23(32(38)39)18-26(25)37(30)19-24(20-42-31)36(5)17-16-35-33(40)43-34(2,3)4/h12-15,18,22,24H,7-11,16-17,19-20H2,1-6H3,(H,35,40)(H,38,39)/t24-/m1/s1
InChIKeyXGGLSOUOFQGTPG-XMMPIXPASA-N
MW591.75 g/mol
LogP6.59
Rot. Bonds7

About (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 67344814) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID67344814
Molecular FormulaC34H45N3O6
Molecular Weight591.75 g/mol
Exact Mass591.33
IUPAC Name(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCOc1ccc(C)c2c1OC[C@H](N(C)CCNC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C34H45N3O6/c1-21-12-15-27(41-6)31-28(21)30-29(22-10-8-7-9-11-22)25-14-13-23(32(38)39)18-26(25)37(30)19-24(20-42-31)36(5)17-16-35-33(40)43-34(2,3)4/h12-15,18,22,24H,7-11,16-17,19-20H2,1-6H3,(H,35,40)(H,38,39)/t24-/m1/s1
InChIKeyXGGLSOUOFQGTPG-XMMPIXPASA-N
XLogP6.59
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Related Compounds

(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67343175
(10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 66674685
19-cyclohexyl-10-[methyl-[2-(methylamino)ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994521
tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate
CID 86622849
methyl (10R)-19-cyclohexyl-10-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674302
methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343719
19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994448
tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
CID 67345394
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 24896632
methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 67344298
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343754
methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 50994751

Frequently Asked Questions

What is the IUPAC name of (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 67344814) is (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is COc1ccc(C)c2c1OC[C@H](N(C)CCNC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is XGGLSOUOFQGTPG-XMMPIXPASA-N. The full InChI is InChI=1S/C34H45N3O6/c1-21-12-15-27(41-6)31-28(21)30-29(22-10-8-7-9-11-22)25-14-13-23(32(38)39)18-26(25)37(30)19-24(20-42-31)36(5)17-16-35-33(40)43-34(2,3)4/h12-15,18,22,24H,7-11,16-17,19-20H2,1-6H3,(H,35,40)(H,38,39)/t24-/m1/s1.
What are the key properties of (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 591.75 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 67344814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).